(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide

C23H36F2N2O2 — CID 144747779

IUPAC(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(C(=O)NCCOCC(C)(F)F)=C(C)\C1=C\CCC(CCC)CCC
InChIInChI=1S/C23H36F2N2O2/c1-5-8-18(9-6-2)10-7-11-19-17(3)20(12-13-21(19)26)22(28)27-14-15-29-16-23(4,24)25/h11-13,18,26H,5-10,14-16H2,1-4H3,(H,27,28)/b19-11-,26-21+
InChIKeyHGCFJPTYKQCSJR-QVYSAPQISA-N
MW410.55 g/mol
LogP5.60
Rot. Bonds13

About (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide

(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 144747779) has the molecular formula C23H36F2N2O2 and a molecular weight of 410.55 g/mol. Its IUPAC name is (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
PubChem CID144747779
Molecular FormulaC23H36F2N2O2
Molecular Weight410.55 g/mol
Exact Mass410.27
IUPAC Name(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
SMILES[H]/N=C1\C=CC(C(=O)NCCOCC(C)(F)F)=C(C)\C1=C\CCC(CCC)CCC
InChIInChI=1S/C23H36F2N2O2/c1-5-8-18(9-6-2)10-7-11-19-17(3)20(12-13-21(19)26)22(28)27-14-15-29-16-23(4,24)25/h11-13,18,26H,5-10,14-16H2,1-4H3,(H,27,28)/b19-11-,26-21+
InChIKeyHGCFJPTYKQCSJR-QVYSAPQISA-N
XLogP5.60
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-N-[2-(2-fluoroethoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747338
(3E)-N-[2-(2-fluoroethoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747355
(3E)-N-[2-(2,2-difluoropropoxy)ethyl]-2-methyl-4-methylidene-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide
CID 144747655
(3Z)-3-ethylidene-2-methyl-4-methylimino-N-[2-(trifluoromethoxy)ethyl]cyclohexa-1,5-diene-1-carboxamide
CID 145584430

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide (CID 144747779) is (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide is [H]/N=C1\C=CC(C(=O)NCCOCC(C)(F)F)=C(C)\C1=C\CCC(CCC)CCC.
What is the InChIKey of (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is HGCFJPTYKQCSJR-QVYSAPQISA-N. The full InChI is InChI=1S/C23H36F2N2O2/c1-5-8-18(9-6-2)10-7-11-19-17(3)20(12-13-21(19)26)22(28)27-14-15-29-16-23(4,24)25/h11-13,18,26H,5-10,14-16H2,1-4H3,(H,27,28)/b19-11-,26-21+.
What are the key properties of (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide?
(3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 410.55 g/mol, XLogP of 5.60, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[2-(2,2-difluoropropoxy)ethyl]-4-imino-2-methyl-3-(4-propylheptylidene)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 144747779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).